Geometry & MOs

Info

ID:	427339
PubChem CID:	135157329
Reduced:	NH23C28 (1)
Stoich.:	AB23C28 (1)
Weight, g/mol:	454.120796
ΔH_f, kcal/mol:	153.27
Dipole, Da:	1.62
IP(EA), eV:	-8.19(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(2S)-3-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-triazole-4-carbonylamino)propyl]pent-4-ynoic acid

Drug info:

PubChemData

Smile

C=C/C=C(\C=C)/C1=C(NC2=C1C3=CC=CC=C3C4=CC=CC=C42)/C(=C/C=C)/C=C

DOS

IR

Vibrations